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feat: initial support for pick CLI subcommand Tests on push #104: Commit e045478 pushed by vsheg
October 17, 2024 13:20 1m 35s cli
cli
October 17, 2024 13:20 1m 35s
refactor: add imports Tests on push #103: Commit 7e5a7cc pushed by vsheg
October 7, 2024 17:50 1m 18s cli
cli
October 7, 2024 17:50 1m 18s
feat: add from_mol2_file method to Molecule class Tests on push #102: Commit fcbba1c pushed by vsheg
October 1, 2024 14:47 1m 18s cli
cli
October 1, 2024 14:47 1m 18s
feat: add saturated fatty acids mol2 file Tests on push #101: Commit 65f9e0c pushed by vsheg
September 26, 2024 15:08 1m 26s cli
cli
September 26, 2024 15:08 1m 26s
refactor: add module docstring Tests on push #100: Commit 95fd3e0 pushed by vsheg
September 23, 2024 16:01 1m 45s cli
cli
September 23, 2024 16:01 1m 45s
feat: add SDF data file for D-aldopentoses Tests on push #99: Commit 51b4e72 pushed by vsheg
September 19, 2024 17:06 1m 39s cli
cli
September 19, 2024 17:06 1m 39s
fix: .from_smi_file Tests on push #98: Commit 523da82 pushed by vsheg
September 18, 2024 17:05 1m 20s cli
cli
September 18, 2024 17:05 1m 20s
feat: add from_smi_file method to create molecules from SMILES files Tests on push #97: Commit 2a8ef2a pushed by vsheg
September 16, 2024 15:43 1m 23s cli
cli
September 16, 2024 15:43 1m 23s
feat: add initial CLI support Tests on push #96: Commit 5aa2fa6 pushed by vsheg
September 10, 2024 18:05 1m 45s cli
cli
September 10, 2024 18:05 1m 45s
chore: fix linting errors Tests on push #95: Commit d3179f5 pushed by vsheg
September 9, 2024 15:27 1m 27s linting
linting
September 9, 2024 15:27 1m 27s
test: add test_iter_lines Tests on push #94: Commit 22d9272 pushed by vsheg
September 5, 2024 16:18 1m 19s linting
linting
September 5, 2024 16:18 1m 19s
chore: disable type check for rdkit related stuff Tests on push #93: Commit 98bbca9 pushed by vsheg
September 3, 2024 15:37 1m 18s linting
linting
September 3, 2024 15:37 1m 18s
chore: disable E731 check (do not assign a lambda expression, use a… Tests on push #92: Commit f05b406 pushed by vsheg
September 3, 2024 15:28 1m 27s linting
linting
September 3, 2024 15:28 1m 27s
chore: update rdkit version to 2024.3.5 and increase line length Tests on push #91: Commit 051642b pushed by vsheg
September 3, 2024 14:53 1m 31s linting
linting
September 3, 2024 14:53 1m 31s
chore: update rdkit version to 2024.3.5 and increase line length Tests on push #90: Commit 1d3ff45 pushed by vsheg
September 2, 2024 15:31 1m 49s linting
linting
September 2, 2024 15:31 1m 49s
refactor: improve lennard_jones loss calculation and handling of no… Tests on push #89: Commit c3cd1ff pushed by vsheg
July 22, 2024 16:47 1m 17s maximize
maximize
July 22, 2024 16:47 1m 17s
refactor: handle values corresponding to non-valid vector as nans Tests on push #88: Commit 67dda2b pushed by vsheg
July 22, 2024 14:59 1m 15s maximize
maximize
July 22, 2024 14:59 1m 15s
test: fix test_picker_with_loss_maximization Tests on push #87: Commit f84cc13 pushed by vsheg
July 17, 2024 15:16 1m 18s maximize
maximize
July 17, 2024 15:16 1m 18s
test: OnlineVectorPicker with maximize=True Tests on push #86: Commit 37b8393 pushed by vsheg
July 17, 2024 14:43 1m 30s maximize
maximize
July 17, 2024 14:43 1m 30s
feat: Add support for maximizing loss in _add_vector Tests on push #85: Commit 31c455b pushed by vsheg
July 16, 2024 16:00 1m 21s maximize
maximize
July 16, 2024 16:00 1m 21s
feat: add loss maximization support to _needless_vector_idx Tests on push #84: Commit 4df16d3 pushed by vsheg
July 16, 2024 15:54 1m 18s maximize
maximize
July 16, 2024 15:54 1m 18s
feat: implement better support for sim_min and sim_max arguments Tests on push #83: Commit 1f183bc pushed by vsheg
July 16, 2024 15:28 1m 16s maximize
maximize
July 16, 2024 15:28 1m 16s
fix: remove maximize keyword Tests on push #82: Commit ec56551 pushed by vsheg
July 15, 2024 16:20 1m 22s pinned-vectors
pinned-vectors
July 15, 2024 16:20 1m 22s
refactor: rename 'threshold' argument to 'min_sim' Tests on push #81: Commit ed62855 pushed by vsheg
July 12, 2024 16:21 48s pinned-vectors
pinned-vectors
July 12, 2024 16:21 48s
test: picker with pinned vectors Tests on push #80: Commit c0fbcf0 pushed by vsheg
July 10, 2024 18:03 1m 24s pinned-vectors
pinned-vectors
July 10, 2024 18:03 1m 24s